(R)-2-(3-(9H-purin-6-yl)thiazolidin-4-yl)-5-chloro-3-(1-methyl-1H-pyrazol-5-yl)quinazolin-4(3H)-one

ID: ALA5266361

Chembl Id: CHEMBL5266361

Max Phase: Preclinical

Molecular Formula: C20H16ClN9OS

Molecular Weight: 465.93

Names and Identifiers

Canonical SMILES:  Cn1nccc1-n1c([C@@H]2CSCN2c2ncnc3[nH]cnc23)nc2cccc(Cl)c2c1=O

Standard InChI:  InChI=1S/C20H16ClN9OS/c1-28-14(5-6-26-28)30-18(27-12-4-2-3-11(21)15(12)20(30)31)13-7-32-10-29(13)19-16-17(23-8-22-16)24-9-25-19/h2-6,8-9,13H,7,10H2,1H3,(H,22,23,24,25)/t13-/m0/s1

Standard InChI Key:  QYNRNMIXOUFJAP-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA5266361

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 465.93

Molecular Weight (Monoisotopic): 465.0887

AlogP: 2.69

#Rotatable Bonds: 3

Polar Surface Area: 110.41

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.82

CX Basic pKa: 2.98

CX LogP: 2.36

CX LogD: 2.36

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.28

References

1. Plescia F, Maggio B, Daidone G, Raffa D..  (2021)  4-(3H)-quinazolinones N-3 substituted with a five membered heterocycle: A promising scaffold towards bioactive molecules.,  213  [PMID:33309162] [10.1016/j.ejmech.2020.113070]

Source

Source(1):

• Scientific Literature